4-(benzenesulfinyl)benzaldehyde

C13H10O2S — CID 11031685

IUPAC4-(benzenesulfinyl)benzaldehyde
SMILESO=Cc1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C13H10O2S/c14-10-11-6-8-13(9-7-11)16(15)12-4-2-1-3-5-12/h1-10H
InChIKeyMCHBUMKAJDRLEP-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.67
Rot. Bonds3

About 4-(benzenesulfinyl)benzaldehyde

4-(benzenesulfinyl)benzaldehyde (PubChem CID 11031685) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-(benzenesulfinyl)benzaldehyde.

Molecular Properties

Compound Name4-(benzenesulfinyl)benzaldehyde
PubChem CID11031685
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name4-(benzenesulfinyl)benzaldehyde
SMILESO=Cc1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C13H10O2S/c14-10-11-6-8-13(9-7-11)16(15)12-4-2-1-3-5-12/h1-10H
InChIKeyMCHBUMKAJDRLEP-UHFFFAOYSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-2-(phenylsulphonyl)ethan-1-one
CID 76949
4-(Methylthio)benzaldehyde
CID 76985
2-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one
CID 97654
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167
Benzaldehyde, p-phenylthio-
CID 71023
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
Benzenecarbothioic acid, S-phenyl ester
CID 97117
4-(Methylsulfonyl)benzaldehyde
CID 220376
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
Benzenecarbothioic acid, 1,1'-anhydrosulfide
CID 15810
4'-(Methylthio)(1,1'-biphenyl)-4-carboxaldehyde
CID 1394475

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)benzaldehyde?
The IUPAC name of 4-(benzenesulfinyl)benzaldehyde (CID 11031685) is 4-(benzenesulfinyl)benzaldehyde.
What is the SMILES notation for 4-(benzenesulfinyl)benzaldehyde?
The canonical SMILES for 4-(benzenesulfinyl)benzaldehyde is O=Cc1ccc(S(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(benzenesulfinyl)benzaldehyde?
The InChIKey is MCHBUMKAJDRLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c14-10-11-6-8-13(9-7-11)16(15)12-4-2-1-3-5-12/h1-10H.
What are the key properties of 4-(benzenesulfinyl)benzaldehyde?
4-(benzenesulfinyl)benzaldehyde has a molecular weight of 230.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)benzaldehyde is sourced from PubChem (CID 11031685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).